National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C3H6O2 (1,3-Dioxolane)

Other names
1,3-Dioxacyclopentane; 1,3-Dioxolan; 1,3-Dioxolane; 1,3-Dioxole, dihydro-; Dioxolan; Dioxolane; Ethylene glycol, formal; Formal glycol; Glycolformal;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   248  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x183x
Atomization Enthalpy 0K x185x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x226x
Rotational Constants rotational constants x233x
Point Group  235 
Vibrations Vibrational Frequencies vibrations x6263x
Vibrational Intensities  236 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole  181 
Quadrupole quadrupole  173 
Polarizability polarizability  186 
Other results Spin   0  
Number of basis functions   6  
Conformations   3 x
2015 06 10 17:36